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313674-08-7 molecular structure
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methyl 2-chloro-4-(piperidin-1-yl)benzoate

ChemBase ID: 44690
Molecular Formular: C13H16ClNO2
Molecular Mass: 253.72464
Monoisotopic Mass: 253.08695644
SMILES and InChIs

SMILES:
c1(c(cc(N2CCCCC2)cc1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1Cl)N1CCCCC1
InChI:
InChI=1S/C13H16ClNO2/c1-17-13(16)11-6-5-10(9-12(11)14)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKey:
GKOIROWGVZZOAC-UHFFFAOYSA-N

Cite this record

CBID:44690 http://www.chembase.cn/molecule-44690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-(piperidin-1-yl)benzoate
IUPAC Traditional name
methyl 2-chloro-4-(piperidin-1-yl)benzoate
Synonyms
Methyl 2-chloro-4-piperidinobenzenecarboxylate
CAS Number
313674-08-7
MDL Number
MFCD09152756
PubChem SID
162049453
PubChem CID
10587005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10587005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.539085  LogD (pH = 7.4) 3.5391762 
Log P 3.5391774  Molar Refractivity 69.4587 cm3
Polarizability 26.266453 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37 °C expand Show data source
37°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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